A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

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Authors: Daria B. Kokh, Bernd Doser, Stefan Richter, Fabian Ormersbach, Xingyi Cheng, Rebecca C. Wade

Journal title: The Journal of Chemical Physics

Journal number: 153/12

Journal publisher: American Institute of Physics

Published year: 2020

Published pages: 125102

DOI identifier: 10.1063/5.0019088

ISSN: 0021-9606